USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 245 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -32:sc= 0.175 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0965 X(o=-0.096,f=-0.096) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N ARG A 4 -5.893 11.208 -13.412 1.00 0.00 N ATOM 56 CA ARG A 4 -6.673 10.044 -12.990 1.00 0.00 C ATOM 57 C ARG A 4 -6.468 9.884 -11.501 1.00 0.00 C ATOM 58 O ARG A 4 -5.710 9.027 -11.075 1.00 0.00 O ATOM 59 CB ARG A 4 -6.208 8.827 -13.839 1.00 0.00 C ATOM 60 CG ARG A 4 -6.166 9.201 -15.350 1.00 0.00 C ATOM 61 CD ARG A 4 -5.918 7.969 -16.262 1.00 0.00 C ATOM 62 NE ARG A 4 -5.700 8.350 -17.658 1.00 0.00 N ATOM 63 CZ ARG A 4 -5.541 7.478 -18.633 1.00 0.00 C ATOM 64 NH1 ARG A 4 -5.549 6.179 -18.434 1.00 0.00 N ATOM 65 NH2 ARG A 4 -5.368 7.922 -19.857 1.00 0.00 N ATOM 0 HA ARG A 4 -7.745 10.147 -13.157 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.220 8.503 -13.511 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.886 7.988 -13.685 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.108 9.673 -15.630 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.379 9.937 -15.517 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.051 7.418 -15.898 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.773 7.295 -16.200 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.670 9.343 -17.889 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.682 5.808 -17.493 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.422 5.542 -19.220 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.358 8.926 -20.039 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.243 7.263 -20.626 1.00 0.00 H new ATOM 79 N GLY A 5 -7.129 10.751 -10.697 1.00 0.00 N ATOM 80 CA GLY A 5 -6.794 10.830 -9.278 1.00 0.00 C ATOM 81 C GLY A 5 -5.415 11.429 -9.098 1.00 0.00 C ATOM 82 O GLY A 5 -4.868 11.268 -8.018 1.00 0.00 O ATOM 0 H GLY A 5 -7.871 11.380 -11.004 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -7.533 11.438 -8.756 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.827 9.835 -8.833 1.00 0.00 H new ATOM 86 N ARG A 6 -4.854 12.114 -10.126 1.00 0.00 N ATOM 87 CA ARG A 6 -3.509 12.685 -10.047 1.00 0.00 C ATOM 88 C ARG A 6 -2.591 11.833 -9.204 1.00 0.00 C ATOM 89 O ARG A 6 -1.966 12.354 -8.297 1.00 0.00 O ATOM 90 CB ARG A 6 -3.662 14.172 -9.624 1.00 0.00 C ATOM 91 CG ARG A 6 -2.353 15.000 -9.767 1.00 0.00 C ATOM 92 CD ARG A 6 -2.656 16.525 -9.783 1.00 0.00 C ATOM 93 NE ARG A 6 -3.542 16.914 -8.681 1.00 0.00 N ATOM 94 CZ ARG A 6 -3.145 17.135 -7.445 1.00 0.00 C ATOM 95 NH1 ARG A 6 -1.898 17.006 -7.050 1.00 0.00 N ATOM 96 NH2 ARG A 6 -4.039 17.503 -6.555 1.00 0.00 N ATOM 0 H ARG A 6 -5.323 12.278 -11.017 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.001 12.682 -11.011 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.442 14.634 -10.229 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.996 14.213 -8.587 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.680 14.768 -8.941 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.839 14.718 -10.686 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.722 17.082 -9.713 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.117 16.794 -10.733 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.535 17.021 -8.886 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.179 16.721 -7.715 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.649 17.191 -6.078 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.016 17.612 -6.828 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.756 17.680 -5.591 1.00 0.00 H new ATOM 110 N PHE A 7 -2.536 10.515 -9.521 1.00 0.00 N ATOM 111 CA PHE A 7 -1.721 9.544 -8.786 1.00 0.00 C ATOM 112 C PHE A 7 -2.487 8.238 -8.731 1.00 0.00 C ATOM 113 O PHE A 7 -1.865 7.212 -8.952 1.00 0.00 O ATOM 114 CB PHE A 7 -1.305 9.856 -7.315 1.00 0.00 C ATOM 115 CG PHE A 7 0.016 10.637 -7.203 1.00 0.00 C ATOM 116 CD1 PHE A 7 1.188 10.104 -7.755 1.00 0.00 C ATOM 117 CD2 PHE A 7 0.080 11.871 -6.544 1.00 0.00 C ATOM 118 CE1 PHE A 7 2.379 10.834 -7.739 1.00 0.00 C ATOM 119 CE2 PHE A 7 1.268 12.607 -6.529 1.00 0.00 C ATOM 120 CZ PHE A 7 2.417 12.094 -7.136 1.00 0.00 C ATOM 0 H PHE A 7 -3.059 10.106 -10.295 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.787 9.543 -9.347 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.098 10.429 -6.835 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -1.212 8.919 -6.766 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.171 9.119 -8.197 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.796 12.257 -6.043 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.270 10.425 -8.192 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.298 13.573 -6.048 1.00 0.00 H new ATOM 0 HZ PHE A 7 3.331 12.669 -7.139 1.00 0.00 H new ATOM 130 N GLY A 8 -3.808 8.273 -8.427 1.00 0.00 N ATOM 131 CA GLY A 8 -4.607 7.053 -8.298 1.00 0.00 C ATOM 132 C GLY A 8 -4.088 5.885 -9.101 1.00 0.00 C ATOM 133 O GLY A 8 -3.392 5.062 -8.531 1.00 0.00 O ATOM 0 H GLY A 8 -4.331 9.135 -8.269 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.647 6.768 -7.247 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.630 7.267 -8.609 1.00 0.00 H new ATOM 137 N ARG A 9 -4.386 5.785 -10.416 1.00 0.00 N ATOM 138 CA ARG A 9 -3.893 4.638 -11.182 1.00 0.00 C ATOM 139 C ARG A 9 -2.397 4.471 -11.037 1.00 0.00 C ATOM 140 O ARG A 9 -1.948 3.338 -10.985 1.00 0.00 O ATOM 141 CB ARG A 9 -4.237 4.737 -12.695 1.00 0.00 C ATOM 142 CG ARG A 9 -5.712 4.331 -12.961 1.00 0.00 C ATOM 143 CD ARG A 9 -6.118 4.610 -14.431 1.00 0.00 C ATOM 144 NE ARG A 9 -7.408 3.983 -14.739 1.00 0.00 N ATOM 145 CZ ARG A 9 -7.553 2.718 -15.084 1.00 0.00 C ATOM 146 NH1 ARG A 9 -6.551 1.870 -15.167 1.00 0.00 N ATOM 147 NH2 ARG A 9 -8.760 2.276 -15.360 1.00 0.00 N ATOM 0 H ARG A 9 -4.942 6.458 -10.944 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.402 3.769 -10.764 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.069 5.756 -13.043 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.570 4.091 -13.266 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.845 3.272 -12.740 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.370 4.882 -12.289 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.181 5.685 -14.599 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.351 4.227 -15.105 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.246 4.562 -14.683 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.602 2.180 -14.959 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.723 0.902 -15.439 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.559 2.907 -15.305 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.897 1.302 -15.629 1.00 0.00 H new ATOM 161 N PHE A 10 -1.605 5.564 -10.964 1.00 0.00 N ATOM 162 CA PHE A 10 -0.151 5.426 -10.858 1.00 0.00 C ATOM 163 C PHE A 10 0.280 5.157 -9.430 1.00 0.00 C ATOM 164 O PHE A 10 1.030 5.956 -8.894 1.00 0.00 O ATOM 165 CB PHE A 10 0.533 6.681 -11.468 1.00 0.00 C ATOM 166 CG PHE A 10 0.047 6.856 -12.914 1.00 0.00 C ATOM 167 CD1 PHE A 10 0.603 6.071 -13.931 1.00 0.00 C ATOM 168 CD2 PHE A 10 -0.952 7.784 -13.233 1.00 0.00 C ATOM 169 CE1 PHE A 10 0.146 6.191 -15.247 1.00 0.00 C ATOM 170 CE2 PHE A 10 -1.421 7.895 -14.546 1.00 0.00 C ATOM 171 CZ PHE A 10 -0.872 7.098 -15.555 1.00 0.00 C ATOM 0 H PHE A 10 -1.945 6.525 -10.977 1.00 0.00 H new ATOM 0 HA PHE A 10 0.171 4.556 -11.431 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.292 7.566 -10.879 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.617 6.569 -11.445 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.390 5.369 -13.698 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.363 8.418 -12.461 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.580 5.582 -16.026 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.208 8.597 -14.781 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.233 7.183 -16.569 1.00 0.00 H new ATOM 181 N LEU A 11 -0.183 4.025 -8.841 1.00 0.00 N ATOM 182 CA LEU A 11 0.250 3.540 -7.525 1.00 0.00 C ATOM 183 C LEU A 11 -0.867 2.740 -6.884 1.00 0.00 C ATOM 184 O LEU A 11 -0.577 1.757 -6.221 1.00 0.00 O ATOM 185 CB LEU A 11 0.913 4.516 -6.504 1.00 0.00 C ATOM 186 CG LEU A 11 0.050 5.733 -6.047 1.00 0.00 C ATOM 187 CD1 LEU A 11 -0.916 5.379 -4.878 1.00 0.00 C ATOM 188 CD2 LEU A 11 0.989 6.884 -5.581 1.00 0.00 C ATOM 0 H LEU A 11 -0.878 3.422 -9.282 1.00 0.00 H new ATOM 0 HA LEU A 11 1.115 2.929 -7.783 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.195 3.945 -5.619 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.835 4.897 -6.944 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.555 6.035 -6.902 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.491 6.262 -4.601 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.596 4.588 -5.195 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.338 5.038 -4.019 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.389 7.736 -5.261 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.602 6.539 -4.749 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.634 7.184 -6.407 1.00 0.00 H new ATOM 200 N ARG A 12 -2.149 3.129 -7.074 1.00 0.00 N ATOM 201 CA ARG A 12 -3.254 2.334 -6.538 1.00 0.00 C ATOM 202 C ARG A 12 -3.308 1.001 -7.254 1.00 0.00 C ATOM 203 O ARG A 12 -3.575 0.011 -6.592 1.00 0.00 O ATOM 204 CB ARG A 12 -4.615 3.072 -6.674 1.00 0.00 C ATOM 205 CG ARG A 12 -5.762 2.351 -5.915 1.00 0.00 C ATOM 206 CD ARG A 12 -7.079 3.174 -5.963 1.00 0.00 C ATOM 207 NE ARG A 12 -8.157 2.530 -5.209 1.00 0.00 N ATOM 208 CZ ARG A 12 -9.357 3.056 -5.060 1.00 0.00 C ATOM 209 NH1 ARG A 12 -9.699 4.208 -5.592 1.00 0.00 N ATOM 210 NH2 ARG A 12 -10.251 2.405 -4.350 1.00 0.00 N ATOM 0 H ARG A 12 -2.429 3.968 -7.582 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.075 2.176 -5.475 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.513 4.088 -6.292 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.877 3.153 -7.729 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.929 1.368 -6.355 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.469 2.191 -4.877 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.899 4.170 -5.559 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.389 3.302 -7.000 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.969 1.626 -4.776 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.024 4.734 -6.147 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.640 4.576 -5.450 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.011 1.509 -3.926 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.185 2.796 -4.223 1.00 0.00 H new ATOM 224 N LYS A 13 -3.055 0.960 -8.587 1.00 0.00 N ATOM 225 CA LYS A 13 -3.035 -0.313 -9.318 1.00 0.00 C ATOM 226 C LYS A 13 -1.906 -0.489 -10.327 1.00 0.00 C ATOM 227 O LYS A 13 -1.406 -1.601 -10.409 1.00 0.00 O ATOM 228 CB LYS A 13 -4.401 -0.587 -10.012 1.00 0.00 C ATOM 229 CG LYS A 13 -4.801 0.483 -11.066 1.00 0.00 C ATOM 230 CD LYS A 13 -5.917 0.004 -12.035 1.00 0.00 C ATOM 231 CE LYS A 13 -7.278 -0.263 -11.341 1.00 0.00 C ATOM 232 NZ LYS A 13 -8.322 -0.597 -12.339 1.00 0.00 N ATOM 0 H LYS A 13 -2.866 1.782 -9.160 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.842 -1.049 -8.538 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.361 -1.562 -10.497 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.179 -0.641 -9.251 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.138 1.382 -10.551 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.920 0.759 -11.646 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.057 0.755 -12.812 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.587 -0.909 -12.531 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.174 -1.082 -10.629 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.580 0.617 -10.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.224 -0.772 -11.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.434 0.196 -13.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.041 -1.450 -12.863 1.00 0.00 H new ATOM 246 N ILE A 14 -1.491 0.525 -11.129 1.00 0.00 N ATOM 247 CA ILE A 14 -0.581 0.274 -12.253 1.00 0.00 C ATOM 248 C ILE A 14 0.865 0.308 -11.805 1.00 0.00 C ATOM 249 O ILE A 14 1.594 -0.567 -12.245 1.00 0.00 O ATOM 250 CB ILE A 14 -0.872 1.209 -13.484 1.00 0.00 C ATOM 251 CG1 ILE A 14 -1.445 0.424 -14.707 1.00 0.00 C ATOM 252 CG2 ILE A 14 0.376 2.025 -13.932 1.00 0.00 C ATOM 253 CD1 ILE A 14 -2.855 -0.174 -14.444 1.00 0.00 C ATOM 0 H ILE A 14 -1.770 1.499 -11.015 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.774 -0.737 -12.611 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.630 1.909 -13.132 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.495 1.091 -15.568 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.759 -0.382 -14.968 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.114 2.651 -14.785 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.713 2.655 -13.109 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.175 1.341 -14.216 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.196 -0.706 -15.332 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.806 -0.866 -13.603 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.554 0.630 -14.212 1.00 0.00 H new ATOM 265 N ARG A 15 1.284 1.288 -10.967 1.00 0.00 N ATOM 266 CA ARG A 15 2.683 1.436 -10.544 1.00 0.00 C ATOM 267 C ARG A 15 3.729 1.180 -11.621 1.00 0.00 C ATOM 268 O ARG A 15 4.364 2.132 -12.051 1.00 0.00 O ATOM 269 CB ARG A 15 3.046 0.702 -9.214 1.00 0.00 C ATOM 270 CG ARG A 15 2.302 -0.639 -8.953 1.00 0.00 C ATOM 271 CD ARG A 15 0.988 -0.487 -8.138 1.00 0.00 C ATOM 272 NE ARG A 15 0.297 -1.776 -8.018 1.00 0.00 N ATOM 273 CZ ARG A 15 -0.694 -2.003 -7.181 1.00 0.00 C ATOM 274 NH1 ARG A 15 -1.185 -1.081 -6.388 1.00 0.00 N ATOM 275 NH2 ARG A 15 -1.221 -3.206 -7.138 1.00 0.00 N ATOM 0 H ARG A 15 0.659 1.990 -10.572 1.00 0.00 H new ATOM 0 HA ARG A 15 2.731 2.505 -10.336 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.118 0.507 -9.210 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.842 1.376 -8.382 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.071 -1.106 -9.910 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.971 -1.316 -8.421 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.213 -0.096 -7.146 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.335 0.237 -8.625 1.00 0.00 H new ATOM 0 HE ARG A 15 0.602 -2.542 -8.619 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.798 -0.137 -6.402 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.954 -1.308 -5.757 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.862 -3.942 -7.746 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.989 -3.404 -6.497 1.00 0.00 H new ATOM 289 N ARG A 16 3.962 -0.081 -12.054 1.00 0.00 N ATOM 290 CA ARG A 16 5.033 -0.381 -13.002 1.00 0.00 C ATOM 291 C ARG A 16 6.349 -0.027 -12.348 1.00 0.00 C ATOM 292 O ARG A 16 7.172 0.604 -12.990 1.00 0.00 O ATOM 293 CB ARG A 16 4.776 0.291 -14.380 1.00 0.00 C ATOM 294 CG ARG A 16 5.650 -0.321 -15.509 1.00 0.00 C ATOM 295 CD ARG A 16 5.425 0.403 -16.863 1.00 0.00 C ATOM 296 NE ARG A 16 6.301 -0.176 -17.886 1.00 0.00 N ATOM 297 CZ ARG A 16 7.579 0.115 -18.023 1.00 0.00 C ATOM 298 NH1 ARG A 16 8.223 0.960 -17.248 1.00 0.00 N ATOM 299 NH2 ARG A 16 8.254 -0.472 -18.987 1.00 0.00 N ATOM 0 H ARG A 16 3.421 -0.894 -11.758 1.00 0.00 H new ATOM 0 HA ARG A 16 5.067 -1.444 -13.240 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.723 0.186 -14.642 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.981 1.359 -14.304 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.702 -0.255 -15.231 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.415 -1.380 -15.619 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.383 0.309 -17.168 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.631 1.468 -16.755 1.00 0.00 H new ATOM 0 HE ARG A 16 5.894 -0.849 -18.535 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.732 1.432 -16.489 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.214 1.143 -17.406 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.787 -1.134 -19.606 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.244 -0.265 -19.115 1.00 0.00 H new ATOM 313 N PHE A 17 6.528 -0.437 -11.068 1.00 0.00 N ATOM 314 CA PHE A 17 7.760 -0.173 -10.317 1.00 0.00 C ATOM 315 C PHE A 17 8.118 1.297 -10.220 1.00 0.00 C ATOM 316 O PHE A 17 7.745 2.048 -11.104 1.00 0.00 O ATOM 317 CB PHE A 17 8.947 -1.085 -10.748 1.00 0.00 C ATOM 318 CG PHE A 17 9.080 -1.224 -12.274 1.00 0.00 C ATOM 319 CD1 PHE A 17 9.811 -0.294 -13.021 1.00 0.00 C ATOM 320 CD2 PHE A 17 8.473 -2.293 -12.945 1.00 0.00 C ATOM 321 CE1 PHE A 17 9.855 -0.372 -14.417 1.00 0.00 C ATOM 322 CE2 PHE A 17 8.513 -2.379 -14.339 1.00 0.00 C ATOM 323 CZ PHE A 17 9.204 -1.416 -15.078 1.00 0.00 C ATOM 0 H PHE A 17 5.825 -0.954 -10.540 1.00 0.00 H new ATOM 0 HA PHE A 17 7.536 -0.462 -9.290 1.00 0.00 H new ATOM 0 HB2 PHE A 17 9.874 -0.679 -10.344 1.00 0.00 H new ATOM 0 HB3 PHE A 17 8.815 -2.074 -10.310 1.00 0.00 H new ATOM 0 HD1 PHE A 17 10.348 0.494 -12.514 1.00 0.00 H new ATOM 0 HD2 PHE A 17 7.968 -3.061 -12.378 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.392 0.375 -14.983 1.00 0.00 H new ATOM 0 HE2 PHE A 17 8.010 -3.190 -14.845 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.235 -1.478 -16.156 1.00 0.00 H new ATOM 333 N ARG A 18 8.827 1.710 -9.134 1.00 0.00 N ATOM 334 CA ARG A 18 9.235 3.101 -8.897 1.00 0.00 C ATOM 335 C ARG A 18 8.492 3.643 -7.684 1.00 0.00 C ATOM 336 O ARG A 18 9.163 3.789 -6.672 1.00 0.00 O ATOM 337 CB ARG A 18 9.382 4.061 -10.117 1.00 0.00 C ATOM 338 CG ARG A 18 10.402 3.484 -11.147 1.00 0.00 C ATOM 339 CD ARG A 18 10.191 3.998 -12.599 1.00 0.00 C ATOM 340 NE ARG A 18 10.638 5.384 -12.743 1.00 0.00 N ATOM 341 CZ ARG A 18 11.894 5.741 -12.929 1.00 0.00 C ATOM 342 NH1 ARG A 18 12.896 4.890 -12.953 1.00 0.00 N ATOM 343 NH2 ARG A 18 12.164 7.016 -13.103 1.00 0.00 N ATOM 0 H ARG A 18 9.129 1.071 -8.398 1.00 0.00 H new ATOM 0 HA ARG A 18 10.299 3.062 -8.664 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.413 4.201 -10.596 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.715 5.042 -9.777 1.00 0.00 H new ATOM 0 HG2 ARG A 18 11.412 3.739 -10.825 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.331 2.396 -11.143 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.739 3.363 -13.295 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.136 3.925 -12.863 1.00 0.00 H new ATOM 0 HE ARG A 18 9.934 6.120 -12.697 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.722 3.893 -12.824 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.847 5.226 -13.101 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.410 7.703 -13.092 1.00 0.00 H new ATOM 0 HH22 ARG A 18 13.127 7.318 -13.249 1.00 0.00 H new ATOM 357 N PRO A 19 7.166 3.949 -7.634 1.00 0.00 N ATOM 358 CA PRO A 19 6.585 4.409 -6.378 1.00 0.00 C ATOM 359 C PRO A 19 6.288 3.271 -5.424 1.00 0.00 C ATOM 360 O PRO A 19 6.115 3.569 -4.253 1.00 0.00 O ATOM 361 CB PRO A 19 5.258 5.009 -6.909 1.00 0.00 C ATOM 362 CG PRO A 19 4.895 4.078 -8.086 1.00 0.00 C ATOM 363 CD PRO A 19 6.262 3.837 -8.772 1.00 0.00 C ATOM 0 HA PRO A 19 7.230 5.080 -5.811 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.482 5.011 -6.143 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.385 6.041 -7.236 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.447 3.146 -7.741 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.180 4.544 -8.764 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.318 2.858 -9.249 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.474 4.579 -9.542 1.00 0.00 H new ATOM 371 N LYS A 20 6.201 1.994 -5.879 1.00 0.00 N ATOM 372 CA LYS A 20 5.699 0.913 -5.023 1.00 0.00 C ATOM 373 C LYS A 20 6.510 -0.365 -5.154 1.00 0.00 C ATOM 374 O LYS A 20 6.979 -0.826 -4.129 1.00 0.00 O ATOM 375 CB LYS A 20 4.209 0.628 -5.380 1.00 0.00 C ATOM 376 CG LYS A 20 3.240 1.738 -4.884 1.00 0.00 C ATOM 377 CD LYS A 20 2.933 1.615 -3.359 1.00 0.00 C ATOM 378 CE LYS A 20 2.924 2.988 -2.636 1.00 0.00 C ATOM 379 NZ LYS A 20 2.598 2.839 -1.198 1.00 0.00 N ATOM 0 H LYS A 20 6.469 1.702 -6.819 1.00 0.00 H new ATOM 0 HA LYS A 20 5.791 1.244 -3.989 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.114 0.527 -6.461 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.913 -0.326 -4.944 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.676 2.716 -5.087 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.308 1.682 -5.446 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.965 1.133 -3.225 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.678 0.969 -2.894 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.899 3.463 -2.742 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.195 3.646 -3.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.600 3.774 -0.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.657 2.407 -1.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.308 2.231 -0.742 1.00 0.00 H new ATOM 393 N VAL A 21 6.653 -0.960 -6.363 1.00 0.00 N ATOM 394 CA VAL A 21 7.334 -2.252 -6.560 1.00 0.00 C ATOM 395 C VAL A 21 6.385 -3.418 -6.390 1.00 0.00 C ATOM 396 O VAL A 21 6.680 -4.473 -6.931 1.00 0.00 O ATOM 397 CB VAL A 21 8.728 -2.543 -5.901 1.00 0.00 C ATOM 398 CG1 VAL A 21 9.623 -1.275 -5.860 1.00 0.00 C ATOM 399 CG2 VAL A 21 8.695 -3.284 -4.529 1.00 0.00 C ATOM 0 H VAL A 21 6.297 -0.552 -7.227 1.00 0.00 H new ATOM 0 HA VAL A 21 7.647 -2.128 -7.597 1.00 0.00 H new ATOM 0 HB VAL A 21 9.187 -3.270 -6.571 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.579 -1.519 -5.396 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.793 -0.917 -6.875 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.126 -0.498 -5.279 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.714 -3.431 -4.170 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.138 -2.687 -3.807 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.210 -4.253 -4.650 1.00 0.00 H new ATOM 409 N THR A 22 5.247 -3.279 -5.668 1.00 0.00 N ATOM 410 CA THR A 22 4.322 -4.401 -5.527 1.00 0.00 C ATOM 411 C THR A 22 3.951 -5.019 -6.856 1.00 0.00 C ATOM 412 O THR A 22 3.573 -6.178 -6.857 1.00 0.00 O ATOM 413 CB THR A 22 3.002 -4.017 -4.797 1.00 0.00 C ATOM 414 OG1 THR A 22 2.291 -5.230 -4.488 1.00 0.00 O ATOM 415 CG2 THR A 22 2.102 -3.093 -5.661 1.00 0.00 C ATOM 0 H THR A 22 4.963 -2.423 -5.192 1.00 0.00 H new ATOM 0 HA THR A 22 4.871 -5.124 -4.923 1.00 0.00 H new ATOM 0 HB THR A 22 3.254 -3.465 -3.891 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.466 -5.898 -5.184 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.193 -2.852 -5.110 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.640 -2.174 -5.893 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.840 -3.603 -6.588 1.00 0.00 H new ATOM 423 N ILE A 23 4.026 -4.285 -7.990 1.00 0.00 N ATOM 424 CA ILE A 23 3.594 -4.860 -9.263 1.00 0.00 C ATOM 425 C ILE A 23 4.113 -6.269 -9.450 1.00 0.00 C ATOM 426 O ILE A 23 3.381 -7.090 -9.981 1.00 0.00 O ATOM 427 CB ILE A 23 3.998 -3.978 -10.484 1.00 0.00 C ATOM 428 CG1 ILE A 23 3.331 -4.422 -11.823 1.00 0.00 C ATOM 429 CG2 ILE A 23 5.540 -3.929 -10.665 1.00 0.00 C ATOM 430 CD1 ILE A 23 1.779 -4.345 -11.818 1.00 0.00 C ATOM 0 H ILE A 23 4.371 -3.326 -8.041 1.00 0.00 H new ATOM 0 HA ILE A 23 2.505 -4.894 -9.219 1.00 0.00 H new ATOM 0 HB ILE A 23 3.625 -2.981 -10.251 1.00 0.00 H new ATOM 0 HG12 ILE A 23 3.712 -3.797 -12.630 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.632 -5.446 -12.044 1.00 0.00 H new ATOM 0 HG21 ILE A 23 5.786 -3.306 -11.525 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.998 -3.509 -9.770 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.919 -4.938 -10.828 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.395 -4.670 -12.785 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.385 -4.993 -11.035 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.466 -3.318 -11.631 1.00 0.00 H new ATOM 442 N THR A 24 5.363 -6.579 -9.027 1.00 0.00 N ATOM 443 CA THR A 24 5.891 -7.923 -9.259 1.00 0.00 C ATOM 444 C THR A 24 5.131 -8.938 -8.437 1.00 0.00 C ATOM 445 O THR A 24 4.717 -9.940 -9.002 1.00 0.00 O ATOM 446 CB THR A 24 7.434 -8.040 -9.058 1.00 0.00 C ATOM 447 OG1 THR A 24 7.909 -9.316 -9.528 1.00 0.00 O ATOM 448 CG2 THR A 24 7.898 -7.916 -7.583 1.00 0.00 C ATOM 0 H THR A 24 5.993 -5.939 -8.544 1.00 0.00 H new ATOM 0 HA THR A 24 5.732 -8.142 -10.315 1.00 0.00 H new ATOM 0 HB THR A 24 7.845 -7.205 -9.625 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.878 -9.373 -9.396 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.983 -8.009 -7.534 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.598 -6.945 -7.188 1.00 0.00 H new ATOM 0 HG23 THR A 24 7.439 -8.707 -6.990 1.00 0.00 H new ATOM 456 N ILE A 25 4.919 -8.715 -7.116 1.00 0.00 N ATOM 457 CA ILE A 25 4.177 -9.702 -6.330 1.00 0.00 C ATOM 458 C ILE A 25 2.749 -9.729 -6.817 1.00 0.00 C ATOM 459 O ILE A 25 2.154 -10.793 -6.781 1.00 0.00 O ATOM 460 CB ILE A 25 4.244 -9.519 -4.778 1.00 0.00 C ATOM 461 CG1 ILE A 25 3.664 -10.734 -3.984 1.00 0.00 C ATOM 462 CG2 ILE A 25 3.503 -8.236 -4.305 1.00 0.00 C ATOM 463 CD1 ILE A 25 4.421 -12.073 -4.192 1.00 0.00 C ATOM 0 H ILE A 25 5.239 -7.895 -6.601 1.00 0.00 H new ATOM 0 HA ILE A 25 4.669 -10.661 -6.494 1.00 0.00 H new ATOM 0 HB ILE A 25 5.309 -9.436 -4.563 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.670 -10.491 -2.921 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.622 -10.874 -4.273 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.577 -8.152 -3.221 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.958 -7.361 -4.769 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.454 -8.295 -4.594 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.945 -12.856 -3.601 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.393 -12.347 -5.247 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.457 -11.958 -3.874 1.00 0.00 H new ATOM 475 N GLN A 26 2.174 -8.593 -7.280 1.00 0.00 N ATOM 476 CA GLN A 26 0.799 -8.619 -7.773 1.00 0.00 C ATOM 477 C GLN A 26 0.712 -9.530 -8.974 1.00 0.00 C ATOM 478 O GLN A 26 -0.197 -10.343 -9.040 1.00 0.00 O ATOM 479 CB GLN A 26 0.297 -7.199 -8.161 1.00 0.00 C ATOM 480 CG GLN A 26 -1.184 -7.207 -8.631 1.00 0.00 C ATOM 481 CD GLN A 26 -2.096 -7.753 -7.559 1.00 0.00 C ATOM 482 OE1 GLN A 26 -2.610 -8.850 -7.721 1.00 0.00 O ATOM 483 NE2 GLN A 26 -2.310 -7.016 -6.447 1.00 0.00 N ATOM 0 H GLN A 26 2.632 -7.682 -7.318 1.00 0.00 H new ATOM 0 HA GLN A 26 0.162 -8.991 -6.970 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.401 -6.532 -7.305 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.926 -6.798 -8.956 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.491 -6.194 -8.891 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.278 -7.810 -9.534 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.864 -6.104 -6.346 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.917 -7.371 -5.709 1.00 0.00 H new ATOM 492 N GLY A 27 1.649 -9.415 -9.943 1.00 0.00 N ATOM 493 CA GLY A 27 1.589 -10.280 -11.117 1.00 0.00 C ATOM 494 C GLY A 27 1.628 -11.726 -10.685 1.00 0.00 C ATOM 495 O GLY A 27 0.790 -12.503 -11.116 1.00 0.00 O ATOM 0 H GLY A 27 2.425 -8.753 -9.929 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.677 -10.083 -11.680 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.426 -10.066 -11.782 1.00 0.00 H new ATOM 499 N SER A 28 2.602 -12.096 -9.824 1.00 0.00 N ATOM 500 CA SER A 28 2.667 -13.475 -9.343 1.00 0.00 C ATOM 501 C SER A 28 1.399 -13.839 -8.601 1.00 0.00 C ATOM 502 O SER A 28 0.914 -14.946 -8.769 1.00 0.00 O ATOM 503 CB SER A 28 3.874 -13.680 -8.393 1.00 0.00 C ATOM 504 OG SER A 28 3.895 -15.044 -7.939 1.00 0.00 O ATOM 0 H SER A 28 3.327 -11.476 -9.463 1.00 0.00 H new ATOM 0 HA SER A 28 2.783 -14.118 -10.215 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.803 -13.443 -8.911 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.801 -13.003 -7.542 1.00 0.00 H new ATOM 0 HG SER A 28 4.658 -15.177 -7.339 1.00 0.00 H new ATOM 510 N ALA A 29 0.846 -12.916 -7.778 1.00 0.00 N ATOM 511 CA ALA A 29 -0.382 -13.215 -7.047 1.00 0.00 C ATOM 512 C ALA A 29 -1.474 -13.608 -8.012 1.00 0.00 C ATOM 513 O ALA A 29 -2.313 -14.406 -7.626 1.00 0.00 O ATOM 514 CB ALA A 29 -0.890 -12.016 -6.203 1.00 0.00 C ATOM 0 H ALA A 29 1.228 -11.985 -7.614 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.143 -14.033 -6.367 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.805 -12.299 -5.683 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.130 -11.736 -5.474 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.092 -11.169 -6.859 1.00 0.00 H new